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CHEMSTAR-ZINC01022472

 MMsINC code: MMs01077152
Type: Neutral
Formula: C7H2Br2ClNO2
SMILES:   Brc1c2NC(Oc2cc(Br)c1Cl)=O
InChI:   InChI=1/C7H2Br2ClNO2/c8-2-1-3-6(4(9)5(2)10)11-7(12)13-3/h1H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.359 g/mol  logS: -5.07743  SlogP: 3.7893  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34428e-07  Sterimol/B1: 2.16575  Sterimol/B2: 2.16786  Sterimol/B3: 2.55603
  Sterimol/B4: 6.79931  Sterimol/L: 11.3965 
 
 Surface and Volume Properties
  Accessible surface: 377.9  Positive charged surface: 96.7326  Negative charged surface: 281.167  Volume: 187.5
  Hydrophobic surface: 276.333  Hydrophilic surface: 101.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.